N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine

C28H27N7 — CID 118388100

IUPACN-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)[nH]c1nccc(-c3nc(NC45CCNCC4C5)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C28H27N7/c1-2-7-21-18(6-1)23-19(8-10-31-26(23)32-21)25-33-22-15-30-14-20(16-4-3-5-16)24(22)27(34-25)35-28-9-11-29-13-17(28)12-28/h1-2,6-8,10,14-17,29H,3-5,9,11-13H2,(H,31,32)(H,33,34,35)
InChIKeyRVMBKHKWLWVJDU-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.15
Rot. Bonds4

About N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine

N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388100) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118388100
Molecular FormulaC28H27N7
Molecular Weight461.57 g/mol
Exact Mass461.23
IUPAC NameN-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)[nH]c1nccc(-c3nc(NC45CCNCC4C5)c4c(C5CCC5)cncc4n3)c12
InChIInChI=1S/C28H27N7/c1-2-7-21-18(6-1)23-19(8-10-31-26(23)32-21)25-33-22-15-30-14-20(16-4-3-5-16)24(22)27(34-25)35-28-9-11-29-13-17(28)12-28/h1-2,6-8,10,14-17,29H,3-5,9,11-13H2,(H,31,32)(H,33,34,35)
InChIKeyRVMBKHKWLWVJDU-UHFFFAOYSA-N
XLogP5.15
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388134
N-[(1S,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 139473906
(3R,5S)-5-[[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]azepan-3-ol
CID 118388689
4-(5-cyclobutyl-4-methoxypyrido[3,4-d]pyrimidin-2-yl)-9H-pyrido[2,3-b]indole
CID 118388227
4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 144884987
5-cyclobutyl-N-(morpholin-3-ylmethyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388110
4-[4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-cyclobutylpyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118410193
(3R)-1-[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 118388589
N-piperidin-4-yl-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388816
(3R,4R)-4-[[5-(cyclobutadienyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-3-methylpiperidin-3-ol
CID 118388727
N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane
CID 144934856
2-[2-(2-chlorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-amine
CID 155259322

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 118388100) is N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine is c1ccc2c(c1)[nH]c1nccc(-c3nc(NC45CCNCC4C5)c4c(C5CCC5)cncc4n3)c12.
What is the InChIKey of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is RVMBKHKWLWVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7/c1-2-7-21-18(6-1)23-19(8-10-31-26(23)32-21)25-33-22-15-30-14-20(16-4-3-5-16)24(22)27(34-25)35-28-9-11-29-13-17(28)12-28/h1-2,6-8,10,14-17,29H,3-5,9,11-13H2,(H,31,32)(H,33,34,35).
What are the key properties of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 461.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).